4DN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.39Å | 1.37Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.41Å | Aromatic |
| C27 | N26 | sing | 1.37Å | 1.36Å | Aromatic |
| C27 | C23 | doub | 1.41Å | 1.39Å | Aromatic |
| N26 | N25 | sing | 1.40Å | 1.36Å | Aromatic |
| C30 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.41Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.41Å | 1.43Å | Aromatic |
| N25 | C24 | doub | 1.30Å | 1.32Å | Aromatic |
| C22 | N19 | sing | 1.40Å | 1.45Å | |
| C16 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | N14 | sing | 1.32Å | 1.34Å | Aromatic |
| N19 | C18 | sing | 1.39Å | 1.40Å | |
| N19 | C20 | sing | 1.47Å | 1.46Å | |
| C18 | N17 | doub | 1.33Å | 1.34Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| N14 | C13 | doub | 1.33Å | 1.33Å | Aromatic |
| N17 | C13 | sing | 1.32Å | 1.33Å | Aromatic |
| C21 | C32 | sing | 1.53Å | 1.52Å | |
| O31 | C32 | sing | 1.43Å | 1.42Å | |
| C13 | N12 | sing | 1.39Å | 1.38Å | |
| N12 | C11 | sing | 1.40Å | 1.39Å | |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | S2 | doub | 1.42Å | 1.43Å | |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | S2 | sing | 1.77Å | 1.73Å | |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| S2 | O1 | doub | 1.42Å | 1.44Å | |
| S2 | N4 | sing | 1.67Å | 1.65Å | |
| C8 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C5 | sing | 1.50Å | 1.53Å | |
| N4 | C5 | sing | 1.47Å | 1.47Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| N12 | H7 | sing | 0.97Å | 1.00Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C32 | H14 | sing | 1.09Å | 1.10Å | |
| C32 | H15 | sing | 1.09Å | 1.10Å | |
| O31 | H16 | sing | 0.97Å | 0.95Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C28 | H19 | sing | 1.08Å | 1.08Å | |
| N26 | H20 | sing | 0.97Å | 1.00Å | |
| C24 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C28 | C27 | 117.9° | 120.1° |
| C28 | C29 | C30 | 120.5° | 120.7° |
| C28 | C29 | H18 | 119.8° | 119.7° |
| C29 | C28 | H19 | 121.1° | 120.0° |
| C28 | C27 | N26 | 131.4° | 133.7° |
| C28 | C27 | C23 | 123.0° | 119.7° |
| C27 | C28 | H19 | 121.1° | 119.9° |
| C29 | C30 | C22 | 120.8° | 120.4° |
| C29 | C30 | H17 | 119.6° | 119.8° |
| C30 | C29 | H18 | 119.8° | 119.6° |
| N26 | C27 | C23 | 105.6° | 106.6° |
| C27 | N26 | N25 | 112.7° | 108.1° |
| C27 | N26 | H20 | 123.7° | 125.9° |
| C27 | C23 | C22 | 119.7° | 119.5° |
| C27 | C23 | C24 | 105.4° | 107.0° |
| N26 | N25 | C24 | 105.6° | 109.7° |
| N25 | N26 | H20 | 123.7° | 126.0° |
| C30 | C22 | C23 | 118.1° | 119.6° |
| C30 | C22 | N19 | 122.3° | 120.2° |
| C22 | C30 | H17 | 119.6° | 119.8° |
| C22 | C23 | C24 | 134.9° | 133.5° |
| C23 | C22 | N19 | 119.6° | 120.2° |
| C23 | C24 | N25 | 110.7° | 108.6° |
| C23 | C24 | H21 | 124.6° | 125.7° |
| N25 | C24 | H21 | 124.6° | 125.7° |
| C22 | N19 | C18 | 122.0° | 120.0° |
| C22 | N19 | C20 | 115.8° | 119.9° |
| C15 | C16 | C18 | 117.0° | 118.4° |
| C16 | C15 | N14 | 123.0° | 119.3° |
| C15 | C16 | H8 | 121.5° | 120.8° |
| C16 | C15 | H9 | 118.5° | 120.3° |
| C16 | C18 | N19 | 120.8° | 120.5° |
| C16 | C18 | N17 | 120.0° | 119.1° |
| C18 | C16 | H8 | 121.5° | 120.8° |
| C15 | N14 | C13 | 116.9° | 120.9° |
| N14 | C15 | H9 | 118.5° | 120.4° |
| C18 | N19 | C20 | 122.2° | 120.0° |
| N19 | C18 | N17 | 119.2° | 120.4° |
| N19 | C20 | C21 | 108.3° | 109.5° |
| N19 | C20 | H10 | 109.7° | 109.5° |
| N19 | C20 | H11 | 109.8° | 109.5° |
| C18 | N17 | C13 | 119.0° | 120.6° |
| C20 | C21 | C32 | 113.3° | 109.5° |
| C21 | C20 | H10 | 109.8° | 109.5° |
| C21 | C20 | H11 | 109.8° | 109.4° |
| C20 | C21 | H12 | 108.5° | 109.5° |
| C20 | C21 | H13 | 108.5° | 109.5° |
| N14 | C13 | N17 | 124.1° | 121.6° |
| N14 | C13 | N12 | 113.3° | 119.2° |
| N17 | C13 | N12 | 122.7° | 119.2° |
| C21 | C32 | O31 | 107.6° | 109.5° |
| C32 | C21 | H12 | 108.5° | 109.5° |
| C32 | C21 | H13 | 108.5° | 109.5° |
| C21 | C32 | H14 | 110.0° | 109.5° |
| C21 | C32 | H15 | 109.9° | 109.5° |
| O31 | C32 | H14 | 109.9° | 109.5° |
| O31 | C32 | H15 | 109.9° | 109.5° |
| C32 | O31 | H16 | 109.5° | 114.0° |
| C13 | N12 | C11 | 128.0° | 120.0° |
| C13 | N12 | H7 | 116.0° | 119.9° |
| N12 | C11 | C10 | 123.8° | 120.4° |
| N12 | C11 | C9 | 118.5° | 120.4° |
| C11 | N12 | H7 | 116.0° | 120.0° |
| C10 | C11 | C9 | 117.7° | 119.2° |
| C11 | C10 | C6 | 118.7° | 119.8° |
| C11 | C10 | H1 | 120.6° | 120.1° |
| C11 | C9 | C8 | 121.9° | 120.5° |
| C11 | C9 | H2 | 119.0° | 119.8° |
| C10 | C6 | S2 | 124.7° | 132.2° |
| C10 | C6 | C7 | 124.1° | 121.8° |
| C6 | C10 | H1 | 120.6° | 120.1° |
| O3 | S2 | C6 | 112.5° | 107.3° |
| O3 | S2 | O1 | 116.7° | 124.0° |
| O3 | S2 | N4 | 109.5° | 107.3° |
| C9 | C8 | C7 | 119.3° | 120.7° |
| C8 | C9 | H2 | 119.0° | 119.8° |
| C9 | C8 | H3 | 120.3° | 119.6° |
| S2 | C6 | C7 | 111.1° | 106.0° |
| C6 | S2 | O1 | 110.9° | 107.3° |
| C6 | S2 | N4 | 92.7° | 101.3° |
| C6 | C7 | C8 | 118.2° | 118.1° |
| C6 | C7 | C5 | 113.0° | 113.3° |
| O1 | S2 | N4 | 112.1° | 107.3° |
| S2 | N4 | C5 | 112.4° | 104.8° |
| S2 | N4 | H6 | 108.7° | 127.5° |
| C8 | C7 | C5 | 128.9° | 128.6° |
| C7 | C8 | H3 | 120.3° | 119.7° |
| C7 | C5 | N4 | 103.9° | 114.6° |
| C7 | C5 | H4 | 110.8° | 108.4° |
| C7 | C5 | H5 | 110.9° | 108.5° |
| N4 | C5 | H4 | 110.9° | 108.5° |
| N4 | C5 | H5 | 110.9° | 108.2° |
| C5 | N4 | H6 | 108.8° | 127.7° |
| H4 | C5 | H5 | 109.5° | 108.4° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H12 | C21 | H13 | 109.5° | 109.5° |
| H14 | C32 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C28 | C27 | H19 | 180.0° | 179.9° |
| C28 | C29 | C30 | H18 | 180.0° | 180.0° |
| C29 | C28 | C27 | N26 | 179.3° | 180.0° |
| C29 | C28 | C27 | C23 | 0.4° | 0.3° |
| C28 | C29 | C30 | C22 | 1.2° | 0.0° |
| C28 | C29 | C30 | H17 | 178.8° | 180.0° |
| C27 | C28 | C29 | C30 | 0.7° | 0.0° |
| C28 | C27 | N26 | C23 | 179.0° | 179.7° |
| C28 | C27 | N26 | N25 | 179.8° | 180.0° |
| C28 | C27 | C23 | C22 | 0.6° | 0.5° |
| C28 | C27 | C23 | C24 | 179.5° | 180.0° |
| C27 | C28 | C29 | H18 | 179.3° | 180.0° |
| C28 | C27 | N26 | H20 | 0.2° | 0.1° |
| C29 | C30 | C22 | H17 | 180.0° | 180.0° |
| C29 | C30 | C22 | C23 | 1.3° | 0.2° |
| C29 | C30 | C22 | N19 | 179.9° | 180.0° |
| C30 | C29 | C28 | H19 | 179.3° | 179.9° |
| C27 | N26 | N25 | H20 | 180.0° | 179.9° |
| N26 | C27 | C23 | C22 | 179.7° | 179.7° |
| N26 | C27 | C23 | C24 | 0.4° | 0.2° |
| C27 | N26 | N25 | C24 | 0.9° | 0.2° |
| N26 | C27 | C28 | H19 | 0.7° | 0.1° |
| C23 | C27 | N26 | N25 | 0.8° | 0.3° |
| C27 | C23 | C22 | C30 | 1.1° | 0.5° |
| C27 | C23 | C22 | C24 | 179.8° | 179.3° |
| C27 | C23 | C24 | N25 | 0.1° | 0.1° |
| C27 | C23 | C22 | N19 | 179.9° | 179.7° |
| C23 | C27 | C28 | H19 | 179.6° | 179.8° |
| C23 | C27 | N26 | H20 | 179.2° | 179.8° |
| C27 | C23 | C24 | H21 | 179.9° | 180.0° |
| N26 | N25 | C24 | C23 | 0.6° | 0.1° |
| N26 | N25 | C24 | H21 | 179.4° | 179.8° |
| C30 | C22 | C23 | N19 | 178.8° | 179.8° |
| C30 | C22 | C23 | C24 | 179.2° | 179.8° |
| C30 | C22 | N19 | C18 | 104.8° | 90.0° |
| C30 | C22 | N19 | C20 | 78.3° | 90.0° |
| C22 | C30 | C29 | H18 | 178.8° | 180.0° |
| C22 | C23 | C24 | N25 | 179.7° | 179.4° |
| C23 | C22 | N19 | C18 | 74.0° | 90.2° |
| C23 | C22 | N19 | C20 | 102.9° | 89.7° |
| C23 | C22 | C30 | H17 | 178.6° | 179.7° |
| C22 | C23 | C24 | H21 | 0.3° | 0.7° |
| C23 | C24 | N25 | H21 | 180.0° | 179.9° |
| C24 | C23 | C22 | N19 | 0.3° | 0.4° |
| C24 | N25 | N26 | H20 | 179.1° | 179.9° |
| C22 | N19 | C18 | C16 | 4.5° | 175.1° |
| C22 | N19 | C18 | C20 | 176.7° | 179.9° |
| C22 | N19 | C18 | N17 | 177.6° | 5.0° |
| C22 | N19 | C20 | C21 | 88.8° | 90.0° |
| C22 | N19 | C20 | H10 | 31.1° | 30.0° |
| C22 | N19 | C20 | H11 | 151.4° | 150.1° |
| N19 | C22 | C30 | H17 | 0.2° | 0.0° |
| C15 | C16 | C18 | H8 | 180.0° | 179.7° |
| C16 | C15 | N14 | H9 | 180.0° | 179.8° |
| C15 | C16 | C18 | N19 | 177.3° | 180.0° |
| C15 | C16 | C18 | N17 | 0.6° | 0.0° |
| C16 | C15 | N14 | C13 | 0.3° | 0.5° |
| C18 | C16 | C15 | N14 | 0.0° | 0.2° |
| C16 | C18 | N19 | N17 | 177.8° | 180.0° |
| C16 | C18 | N19 | C20 | 178.7° | 5.0° |
| C16 | C18 | N17 | C13 | 1.4° | 0.0° |
| C18 | C16 | C15 | H9 | 179.9° | 179.9° |
| C15 | N14 | C13 | N17 | 1.2° | 0.5° |
| C15 | N14 | C13 | N12 | 179.7° | 179.8° |
| N14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C18 | N19 | C20 | C21 | 88.1° | 90.0° |
| N19 | C18 | N17 | C13 | 176.5° | 180.0° |
| N19 | C18 | C16 | H8 | 2.7° | 0.3° |
| C18 | N19 | C20 | H10 | 152.0° | 150.0° |
| C18 | N19 | C20 | H11 | 31.7° | 30.0° |
| C20 | N19 | C18 | N17 | 0.9° | 175.0° |
| N19 | C20 | C21 | H10 | 119.8° | 120.1° |
| N19 | C20 | C21 | H11 | 119.8° | 119.9° |
| N19 | C20 | C21 | C32 | 160.0° | 180.0° |
| N19 | C20 | H10 | H11 | 120.5° | 120.0° |
| N19 | C20 | C21 | H12 | 79.4° | 59.9° |
| N19 | C20 | C21 | H13 | 39.4° | 60.1° |
| C18 | N17 | C13 | N14 | 1.8° | 0.3° |
| C18 | N17 | C13 | N12 | 179.8° | 180.0° |
| N17 | C18 | C16 | H8 | 179.4° | 179.7° |
| C20 | C21 | C32 | H12 | 120.6° | 120.0° |
| C20 | C21 | C32 | H13 | 120.6° | 120.0° |
| C20 | C21 | C32 | O31 | 117.2° | 180.0° |
| C21 | C20 | H10 | H11 | 120.6° | 120.0° |
| C20 | C21 | H12 | H13 | 118.2° | 120.0° |
| C20 | C21 | C32 | H14 | 2.5° | 59.9° |
| C20 | C21 | C32 | H15 | 123.1° | 60.0° |
| N14 | C13 | N17 | N12 | 178.4° | 179.7° |
| N14 | C13 | N12 | C11 | 180.0° | 5.9° |
| N14 | C13 | N12 | H7 | 0.0° | 174.1° |
| C13 | N14 | C15 | H9 | 179.7° | 179.7° |
| N17 | C13 | N12 | C11 | 1.5° | 174.4° |
| N17 | C13 | N12 | H7 | 178.5° | 5.6° |
| C21 | C32 | O31 | H14 | 119.7° | 120.0° |
| C21 | C32 | O31 | H15 | 119.7° | 120.0° |
| C32 | C21 | C20 | H10 | 40.2° | 60.0° |
| C32 | C21 | C20 | H11 | 80.2° | 60.0° |
| C32 | C21 | H12 | H13 | 118.3° | 120.0° |
| C21 | C32 | H14 | H15 | 120.9° | 120.0° |
| C21 | C32 | O31 | H16 | 180.0° | 180.0° |
| O31 | C32 | C21 | H12 | 122.2° | 60.0° |
| O31 | C32 | C21 | H13 | 3.4° | 60.0° |
| O31 | C32 | H14 | H15 | 120.8° | 120.0° |
| C13 | N12 | C11 | H7 | 180.0° | 180.0° |
| C13 | N12 | C11 | C10 | 16.3° | 37.6° |
| C13 | N12 | C11 | C9 | 163.7° | 142.3° |
| N12 | C11 | C10 | C9 | 180.0° | 179.9° |
| N12 | C11 | C10 | C6 | 179.3° | 180.0° |
| N12 | C11 | C9 | C8 | 179.8° | 179.9° |
| N12 | C11 | C10 | H1 | 0.7° | 0.0° |
| N12 | C11 | C9 | H2 | 0.2° | 0.0° |
| C11 | C10 | C6 | H1 | 180.0° | 180.0° |
| C10 | C11 | C9 | C8 | 0.2° | 0.0° |
| C11 | C10 | C6 | S2 | 179.6° | 180.0° |
| C11 | C10 | C6 | C7 | 0.7° | 0.1° |
| C10 | C11 | C9 | H2 | 179.8° | 180.0° |
| C10 | C11 | N12 | H7 | 163.7° | 142.4° |
| C9 | C11 | C10 | C6 | 0.7° | 0.0° |
| C11 | C9 | C8 | H2 | 180.0° | 179.9° |
| C11 | C9 | C8 | C7 | 0.4° | 0.1° |
| C9 | C11 | C10 | H1 | 179.3° | 180.0° |
| C11 | C9 | C8 | H3 | 179.6° | 180.0° |
| C9 | C11 | N12 | H7 | 16.3° | 37.7° |
| C10 | C6 | S2 | O3 | 53.2° | 67.7° |
| C10 | C6 | S2 | C7 | 179.8° | 179.9° |
| C10 | C6 | S2 | O1 | 79.5° | 67.6° |
| C10 | C6 | S2 | N4 | 165.6° | 180.0° |
| C10 | C6 | C7 | C8 | 0.1° | 0.0° |
| C10 | C6 | C7 | C5 | 179.8° | 180.0° |
| O3 | S2 | C6 | O1 | 132.7° | 135.3° |
| O3 | S2 | C6 | N4 | 112.4° | 112.4° |
| O3 | S2 | C6 | C7 | 126.6° | 112.3° |
| O3 | S2 | O1 | N4 | 127.4° | 126.0° |
| O3 | S2 | N4 | C5 | 140.0° | 112.2° |
| O3 | S2 | N4 | H6 | 99.5° | 67.8° |
| C9 | C8 | C7 | C6 | 0.5° | 0.0° |
| C9 | C8 | C7 | H3 | 180.0° | 179.9° |
| C9 | C8 | C7 | C5 | 179.7° | 180.0° |
| C6 | S2 | O1 | N4 | 102.0° | 108.2° |
| S2 | C6 | C7 | C8 | 179.8° | 180.0° |
| S2 | C6 | C7 | C5 | 0.0° | 0.1° |
| C6 | S2 | N4 | C5 | 24.9° | 0.1° |
| S2 | C6 | C10 | H1 | 0.4° | 0.0° |
| C6 | S2 | N4 | H6 | 145.4° | 179.9° |
| C7 | C6 | S2 | O1 | 100.7° | 112.5° |
| C7 | C6 | S2 | N4 | 14.2° | 0.1° |
| C6 | C7 | C8 | C5 | 179.8° | 180.0° |
| C6 | C7 | C5 | N4 | 16.5° | 0.0° |
| C7 | C6 | C10 | H1 | 179.3° | 179.9° |
| C6 | C7 | C8 | H3 | 179.5° | 180.0° |
| C6 | C7 | C5 | H4 | 135.6° | 121.4° |
| C6 | C7 | C5 | H5 | 102.6° | 121.1° |
| O1 | S2 | N4 | C5 | 88.9° | 112.5° |
| O1 | S2 | N4 | H6 | 31.6° | 67.5° |
| S2 | N4 | C5 | C7 | 27.2° | 0.1° |
| S2 | N4 | C5 | H6 | 120.4° | 180.0° |
| S2 | N4 | C5 | H4 | 146.3° | 121.2° |
| S2 | N4 | C5 | H5 | 91.9° | 121.3° |
| C8 | C7 | C5 | N4 | 163.3° | 180.0° |
| C7 | C8 | C9 | H2 | 179.6° | 180.0° |
| C8 | C7 | C5 | H4 | 44.2° | 58.6° |
| C8 | C7 | C5 | H5 | 77.5° | 58.9° |
| C7 | C5 | N4 | H4 | 119.1° | 121.3° |
| C7 | C5 | N4 | H5 | 119.1° | 121.2° |
| C5 | C7 | C8 | H3 | 0.3° | 0.0° |
| C7 | C5 | H4 | H5 | 122.6° | 117.6° |
| C7 | C5 | N4 | H6 | 147.6° | 179.9° |
| N4 | C5 | H4 | H5 | 122.6° | 117.3° |
| H2 | C9 | C8 | H3 | 0.4° | 0.1° |
| H4 | C5 | N4 | H6 | 93.3° | 58.8° |
| H5 | C5 | N4 | H6 | 28.5° | 58.7° |
| H8 | C16 | C15 | H9 | 0.1° | 0.2° |
| H10 | C20 | C21 | H12 | 160.8° | 180.0° |
| H10 | C20 | C21 | H13 | 80.4° | 60.0° |
| H11 | C20 | C21 | H12 | 40.4° | 60.0° |
| H11 | C20 | C21 | H13 | 159.2° | 180.0° |
| H12 | C21 | C32 | H14 | 118.0° | 179.9° |
| H12 | C21 | C32 | H15 | 2.5° | 60.0° |
| H13 | C21 | C32 | H14 | 123.1° | 60.0° |
| H13 | C21 | C32 | H15 | 116.3° | 180.0° |
| H14 | C32 | O31 | H16 | 60.3° | 60.0° |
| H15 | C32 | O31 | H16 | 60.3° | 60.0° |
| H17 | C30 | C29 | H18 | 1.2° | 0.0° |
| H18 | C29 | C28 | H19 | 0.7° | 0.1° |
